| CAS Number | 136310-95-7 |
| Catalog Number | AG009Y5N(AGN-PC-0PKW4O) |
| Chemical Name | (1R,3S,5S)-3-(2-Hydroxy-2,2-di(thiophen-2-yl)acetoxy)-8,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-8-ium Bromide |
| IUPAC Name | [(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide |
| InChI | InChI=1S/C19H22NO3S2.BrH/c1-20(2)13-7-8-14(20)12-15(11-13)23-18(21)19(22,16-5-3-9-24-16)17-6-4-10-25-17;/h3-10,13-15,22H,11-12H2,1-2H3;1H/q+1;/p-1/t13-,14+,15?; |
| InChI Key | XEHSFNAAROJFIZ-WQHDNMCPSA-M |
| MDL Number | MFCD26143005 |
| Molecular Formula | C19H22BrNO3S2 |
| Molecular Weight | 456.4169 |
| SMILES | [Br-].C[N+]1(C)[C@@H]2C[C@H](C[C@H]1C=C2)OC(=O)C(O)(c3cccs3)c4cccs4 |
| Synonyms | 136310-95-7,
C19H22NO3S2.Br,
SCHEMBL16874396,
SCHEMBL16874397,
Tiotropium Bromide Monohydrate Impurity C,
X3280,
Tiotropium EP Impurity C,
XEHSFNAAROJFIZ-WQHDNMCPSA-M,
|
| Complexity | 531 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 455.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 456.413g/mol |
| Monoisotopic Mass | 455.022g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number